<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Very, very, good news. Thanks you for contributing, and welcome on board! S.<div><br><div><div>On Sep 13, 2012, at 6:38 PM, Paolo Giannozzi wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>I agree: excellent news. I took the liberty to forward this <br>message to the <a href="mailto:q-e-developers@qe-forge.org">q-e-developers@qe-forge.org</a> mailing list,<br>since I think it should be the first "entry point" for <br>new developments. The first few pages of the attached <br>document, recently updated, outline various possible<br>ways to include your contributions. Since you are aligned<br>to a very recent release, it shouldn't be that difficult.<br><br>By the way, I am in no way the "code master". If any, I am<br>the "code slave".<br><br>Paolo<br><br>On Thu, 2012-09-13 at 18:17 +0200, Paolo Umari wrote:<br><blockquote type="cite">Dear Andrei,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Excellent news!! Thank you very much for releasing your<br></blockquote><blockquote type="cite">developments. I think that for the electric field part it is better what you suggested <br></blockquote><blockquote type="cite">while for the orbital magnetization it would be better, if you agree of course, that you will gain <br></blockquote><blockquote type="cite">access the qe-forge and maintain it by yourself as I don't no much about it.<br></blockquote><blockquote type="cite"> I have forwarded your mail to the code masters Paolo Giannozzi and Stefano Baroni<br></blockquote><blockquote type="cite">as maybe they will have some advice on this topic,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Best regards,<br></blockquote><blockquote type="cite">Paolo<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">On Sep 13, 2012, at 5:00 PM, Andrei Malashevich wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite">Dear Paolo,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">As you probably know, we were working on the theory of orbital<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">magnetoelectric response in periodic insulators.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">In particular, I implemented the orbital magnetization routines in<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Quantum-ESPRESSO.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">This implementation is supposed to work both in zero electric field<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">(Thonhauser et al, PRL 95, 137205)<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">and finite electric field (Kubo terms only, New J. Phys. 12, 053032<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">(2010)), and there is support for non-collinear spin.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">In addition, I made some improvements to the Berry phase polarization<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">(included non-collinear spin),<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">some changes to the existing code for finite electric field<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">(non-collinear spin support and some fixes that make the finite<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">electric field routines run much faster).<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I would like to add my orbital magnetization code and the above fixes<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">to official Quantum-ESPRESSO.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">What would be the best way to do it? Should I e-mail my code to you<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">with a list of all the changes that I made?<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">(I implemented my code in espresso-5.0).<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Sincerely,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Andrei<br></blockquote></blockquote><blockquote type="cite"><br></blockquote>-- <br> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, <br> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br> Phone +39-0432-558216, fax +39-0432-558222 <br><span><developer_man.pdf></span></div></blockquote></div><br><div>
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